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PUBCHEM-ZINC02041152

MMsINC code: MMs02863046

Type: Ionized
Formula: C₉H₂₀N+

SMILES:

[NH2+](C(CC1CCCC1)C)C

InChI:

InChI=1/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4414 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 142.266 g/mol	logS: -2.14812	SlogP: 1.1484	Reactive groups: 0

Topological Properties
Globularity: 0.102265	Sterimol/B1: 2.39204	Sterimol/B2: 2.68189	Sterimol/B3: 3.04831
Sterimol/B4: 5.4993	Sterimol/L: 11.106

Surface and Volume Properties
Accessible surface: 371.687	Positive charged surface: 321.956	Negative charged surface: 49.7307	Volume: 177
Hydrophobic surface: 310.236	Hydrophilic surface: 61.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02863045
PUBCHEM-ZINC02041152